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ASINEX-ZINC04859852

 MMsINC code: MMs00386940
Type: Neutral
Formula: C26H31N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(C(=O)c1ccc(cc1)C(C)(C)C)C1CCCCC1
InChI:   InChI=1/C26H31N3O2/c1-26(2,3)19-15-13-18(14-16-19)25(31)29(20-9-5-4-6-10-20)17-23-27-22-12-8-7-11-21(22)24(30)28-23/h7-8,11-16,20H,4-6,9-10,17H2,1-3H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=309.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -7.51665  SlogP: 5.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242316  Sterimol/B1: 4.03503  Sterimol/B2: 5.30332  Sterimol/B3: 5.68063
  Sterimol/B4: 7.43846  Sterimol/L: 15.5367 
 
 Surface and Volume Properties
  Accessible surface: 651.453  Positive charged surface: 423.907  Negative charged surface: 227.546  Volume: 415.25
  Hydrophobic surface: 490.153  Hydrophilic surface: 161.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.